Metabolomics driven analysis of Nigella sativa seeds identifies the impact of roasting on the chemical composition and immunomodulatory activity

•197 metabolites, belonging to different classes, were identified from nigella seeds by a non-targeted metabolomics approach.•Metabolomics profiles of raw and roasted nigella seeds revealed distinct metabolic signatures.•The roasted seeds showed significant decreases in the immunomodulatory activity.•Compounds showing best binding scores against immunomodulatory-related protein (iNOS) docking were severely decreased by roasting.